GENERAL INFO

Title: 000285430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12Cl3NO2S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2598.96438263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8030 -3.2178 -0.2416 4.2743

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1395 -163.3329 -159.6194 23.8721 9.9041 3.4173

JOB |

Energies

Energy Value Units
SCF Done: -2598.96437029 Eh
Zero-point correction 0.240272 Eh
Thermal correction to Energy 0.263310 Eh
Thermal correction to Enthalpy 0.264255 Eh
Thermal correction to Gibbs Free Energy 0.180869 Eh
Sum of electronic and zero-point Energies -2598.724099 Eh
Sum of electronic and thermal Energies -2598.701060 Eh
Sum of electronic and thermal Enthalpies -2598.700116 Eh
Sum of electronic and thermal Free Energies -2598.783501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6178 2.3714 -2.4070 4.2744

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2154 -155.1438 -164.3048 -25.3669 14.6903 -0.3721

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